Information card for entry 7131088

Structure parameters

• Formula: C22 H24 N4 O2
• Calculated formula: C22 H24 N4 O2
• SMILES: O=C1N2N(C(N3N(C2c2ccccc2C)C(=O)CC3)c2c(cccc2)C)CC1
• Title of publication: Ring-fused hexahydro-1,2,4,5-tetrazines: synthesis, structure, and mechanistic studies on isolable rotational isomers.
• Authors of publication: Toda, Yasunori; Kooguchi, Airi; Sukegawa, Kimiya; Kikuchi, Ayaka; Suga, Hiroyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 6
• Pages of publication: 700 - 703
• a: 18.66 ± 0.002 Å
• b: 13.2963 ± 0.0015 Å
• c: 7.8585 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1949.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No